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Resorufin b-D-cellobioside

CAT: 0572-TRC-R216645-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-R216645-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1000404-48-7
Hazard Statement
No Data Available
Smiles
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](Oc3ccc4N=C5C=CC(=O)C=C5Oc4c3)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Molecular Formula
C24 H27 N O13
Molecular Weight
537.47
InChI
InChI=1S/C24H27NO13/c26-7-15-17(29)18(30)20(32)24(36-15)38-22-16(8-27)37-23(21(33)19(22)31)34-10-2-4-12-14(6-10)35-13-5-9(28)1-3-11(13)25-12/h1-6,15-24,26-27,29-33H,7-8H2/t15-,16-,17-,18+,19-,20-,21-,22-,23-,24+/m1/s1
Additionnal Information
IUPAC name: 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenoxazin-3-one
Shipping Conditions
Room Temperature

Chemical Information

Resorufin b-D-cellobioside
CAS Number1000404-48-7
PubChem CID101447337
IUPAC Name7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenoxazin-3-one
Molecular FormulaC24H27NO13
Molecular Weight537.5
XLogP-2.8
Topological Polar Surface Area217
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count6
Heavy Atom Count38
Formal Charge0
Complexity971
SMILES
C1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)OC5=CC(=O)C=CC5=N2
InChI
InChI=1S/C24H27NO13/c26-7-15-17(29)18(30)20(32)24(36-15)38-22-16(8-27)37-23(21(33)19(22)31)34-10-2-4-12-14(6-10)35-13-5-9(28)1-3-11(13)25-12/h1-6,15-24,26-27,29-33H,7-8H2/t15-,16-,17-,18+,19-,20-,21-,22-,23-,24+/m1/s1
InChIKey
WQZBZWYVMLGTKN-ALYNCGSASA-N
Chemical Structure
2D Structure
2D structure of Resorufin b-D-cellobioside
CAS: 1000404-48-7
CID: 101447337
Formula: C24H27NO13
MW: 537.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight537.5
XLogP3-2.8
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count6
Exact Mass537.14823992
Monoisotopic Mass537.14823992
Topological Polar Surface Area217 Ų
Heavy Atom Count38
Formal Charge0
Complexity971
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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ER28833-01Resorufin b-D-cellobioside
258069-01Resorufin b-D-glucopyranoside
ER76453-01Resorufin b-D-xylobioside
ER03328-01Resorufin b-D-glucuronide sodium salt
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288989-01Resorufin a-D-glucopyranoside
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